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Information card for entry 4517845
Preview
| Coordinates | 4517845.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 5-Nitroindole |
|---|---|
| Formula | C8 H6 N2 O2 |
| Calculated formula | C8 H6 N2 O2 |
| SMILES | N(=O)(=O)c1cc2c([nH]cc2)cc1 |
| Title of publication | Structure and Morphology of Indole Analogue Crystals. |
| Authors of publication | Pisarek, Joanna; Malinska, Maura |
| Journal of publication | ACS omega |
| Year of publication | 2020 |
| Journal volume | 5 |
| Journal issue | 28 |
| Pages of publication | 17141 - 17151 |
| a | 3.75839 ± 0.00009 Å |
| b | 12.0667 ± 0.0003 Å |
| c | 15.8045 ± 0.0004 Å |
| α | 90° |
| β | 90.73 ± 0.002° |
| γ | 90° |
| Cell volume | 716.7 ± 0.03 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0422 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.1058 |
| Weighted residual factors for all reflections included in the refinement | 0.1098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4517845.cif |
| 254764 | 2020-08-04 | cif/ Updating files of 4517840, 4517841, 4517842, 4517843, 4517844, 4517845, 4517846 Original log message: Adding full bibliography for 4517840--4517846.cif. |
4517845.cif |
| 254120 | 2020-07-09 | cif/ Adding structures of 4517840, 4517841, 4517842, 4517843, 4517844, 4517845, 4517846 via cif-deposit CGI script. |
4517845.cif |
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Users of the data should acknowledge the original authors of the
structural data.